LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj atom_style atomic processors * 1 1 variable factor index 1.0 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 0 10 create_box 3 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 2 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.00050807 secs mass * 1.0 region long block 3 6 0 10 0 10 set region long type 2 1400 settings made for type velocity all create 1.0 87287 pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 neighbor 0.3 bin neigh_modify every 2 delay 4 check yes balance 1.0 shift x 5 1.1 # out unweighted.txt Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard rebalancing time: 0.000545979 seconds iteration count = 1 initial/final max load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 balance 1.0 x uniform rebalancing time: 0.000159502 seconds iteration count = 0 initial/final max load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 variable weight atom (type==1)*1.0+(type==2)*v_factor balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt rebalancing time: 0.000320673 seconds iteration count = 1 weight variable: weight initial/final max load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 balance 1.0 x uniform rebalancing time: 0.000132561 seconds iteration count = 0 initial/final max load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 group fast type 1 2600 atoms in group fast group slow type 2 1400 atoms in group slow balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 rebalancing time: 0.000235796 seconds iteration count = 1 group weights: fast=1 slow=1 initial/final max load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 fix 1 all nve #dump id all atom 50 dump.melt #dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 #dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 thermo 50 run 250 Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 200 0.536665 -6.2530113 0 -5.448215 -1.933468 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms Performance: 54234.216 tau/day, 125.542 timesteps/s 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.262 | 1.5159 | 22.6 | 63.37 Neigh | 0.40357 | 0.41713 | 0.43069 | 2.1 | 20.95 Comm | 0.033287 | 0.30076 | 0.56822 | 48.8 | 15.10 Output | 0.00014162 | 0.00015128 | 0.00016093 | 0.0 | 0.01 Modify | 0.0072243 | 0.0073462 | 0.007468 | 0.1 | 0.37 Other | | 0.003961 | | | 0.20 Nlocal: 2000 ave 2051 max 1949 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10443 ave 10506 max 10380 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 298332 ave 363449 max 233215 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 596664 Ave neighs/atom = 149.166 Neighbor list builds = 24 Dangerous builds = 0 Total wall time: 0:00:02